(14S,16S,32S,33S,2R,4S,10E,12E,14R)-86-Cchloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6

Introduction

CAS No. :	66584-72-3	MDL No. :	MFCD00274586
Formula :	C32H43ClN2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	635.14	Pubchem ID :	-
Synonyms :	Antibiotic C 15003P3;Maytansinol isobutyrate;NSC292222	Chemical Name :	(14S,16S,32S,33S,2R,4S,10E,12E,14R)-86-Cchloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl isobutyrate

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	171.8
TPSA :	136.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.39
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.002 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.0015 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.00158 mg/ml ; 0.00000249 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	8.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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