1-Phenylcycloheptanamine hydrochloride

Introduction

CAS No. :	125802-37-1	MDL No. :	MFCD08275695
Formula :	C13H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKZJEZPOTKKDJC-UHFFFAOYSA-N
M.W :	225.75	Pubchem ID :	45036911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.69
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0347 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0249 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0239 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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